4-(4-nitrophenyl)-1,2,3-thiadiazole

• ChemBase ID: 85929
• Molecular Formular: C8H5N3O2S
• Molecular Mass: 207.2092
• Monoisotopic Mass: 207.01024742
• SMILES: [N+](=O)(c1ccc(cc1)c1csnn1)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)c1csnn1
• InChI: InChI=1S/C8H5N3O2S/c12-11(13)7-3-1-6(2-4-7)8-5-14-10-9-8/h1-5H
• InChIKey: VLRKUBATYOJPSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-nitrophenyl)-1,2,3-thiadiazole
• IUPAC Traditional name: 4-(4-nitrophenyl)-1,2,3-thiadiazole
• Synonyms: 4-(4-Nitrophenyl)-1,2,3-thiadiazole; 4-(4-nitrophenyl)-1,2,3-thiadiazole; 4-(4-硝基苯基)-1,2,3-噻二唑

Database IDs

• CAS Number: 82894-98-2
• EC Number: 000-000-0
• MDL Number: MFCD00052103
• Beilstein Number: 982670
• PubChem SID: 162073045; 24879747
• PubChem CID: 560748

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5350428
• LogD (pH = 7.4): 2.5350432
• Log P: 2.5350432
• Molar Refractivity: 51.4407 cm^3
• Polarizability: 20.10038 Å^3
• Polar Surface Area: 68.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 207-211 °C(lit.); 208-210°C

Safety Information

• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C8H5N3O2S

DETAILS

Sigma Aldrich - 558494

Packaging
1, 5 g in glass bottle